polymlp-00035 (Ga-2024-06-05)

Energy distribution

../../../../_images/distribution2415.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred240.png

Equation of state

../../../../_images/polymlp_eos240.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep240.png

Phonon density of states

../../../../_images/polymlp_phonon_dos240.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-2.62769

-2.63

icsd-639810-[In]

-2.62765

-2.62619

icsd-157920-[IrV]

-2.6276

-2.62911

icsd-248500-[O2(mS4)]

-2.62748

-2.62677

icsd-236858-[O8]

-2.62744

-2.62771

icsd-653045-[Se(gamma)]

-2.62732

-2.62727

icsd-105489-[FeB]

-2.62726

-2.62805

icsd-108682-[Pr(hP6)]

-2.6269

-2.62607

icsd-168172-[I(Immm)]

-2.62683

-2.62951

icsd-57192-[Cs(tP8)]

-2.6267

-2.62708

icsd-42679-[Sb(mP4)]

-2.62606

-2.62534

icsd-161381-[K(HP)]

-2.62309

-2.62525

icsd-52916-[La]

-2.62304

-2.62529

icsd-652633-[Sm]

-2.62206

-2.62208

icsd-24892-[N2]

-2.62115

-2.62309

icsd-43539-[Ga(Cmcm)]

-2.6201

-2.62329

icsd-248474-[Pu(oF8)]

-2.61966

-2.62583

icsd-189786-[Si(oS16)]

-2.61918

-2.62405

icsd-653381-[U]

-2.61739

-2.62006

icsd-109012-[Li(cI16)]

-2.61732

-2.61914

icsd-652876-[hcp-Mg]

-2.6173

-2.62014

icsd-104296-[Hg(LT)]

-2.6173

-2.61947

icsd-43058-[Mn(alpha)-Mn(cI58)]

-2.61699

-2.62023

icsd-52501-[Te(mP4)]

-2.61654

-2.61966

icsd-30606-[Se(beta)]

-2.6163

-2.61814

icsd-648333-[Pa]

-2.61563

-2.61427

icsd-52412-[Sc]

-2.6156

-2.61142

icsd-246446-[Bi(III)]

-2.61557

-2.61417

icsd-97742-[Sb2Te3]

-2.61537

-2.61265

icsd-194468-[I2]

-2.61436

-2.61106

icsd-653719-[Bi]

-2.61379

-2.61496

icsd-31692-[Pu(mP16)]

-2.61345

-2.61557

icsd-609832-[P(black)]

-2.61055

-2.61242

icsd-656457-[Po(hR1)]

-2.61016

-2.61034

icsd-76156-[bcc-W]

-2.61016

-2.60855

icsd-43216-[Sn(tI2)]

-2.61015

-2.60855

icsd-31829-[Graphite(3R)]

-2.61013

-2.61049

icsd-187431-[CaHg2]

-2.60779

-2.60533

icsd-56897-[SmNiSb]

-2.60776

-2.60521

icsd-189460-[MnP]

-2.60643

-2.60865

icsd-109018-[Cs(HP)]

-2.60606

-2.60934

icsd-76041-[U(beta)]

-2.60543

-2.60709

icsd-653797-[Pu(mS34)]

-2.60528

-2.60579

icsd-76166-[U(beta)-CrFe]

-2.60429

-2.6066

icsd-280872-[Ta(tP30)]

-2.60425

-2.60658

icsd-642937-[Mn(cP20)]

-2.60379

-2.60647

icsd-27249-[CO]

-2.60136

-2.59861

icsd-26482-[N2(cP8)]

-2.60115

-2.59849

icsd-182760-[C(C2/m)]

-2.5995

-2.59925

icsd-62747-[B(hR12)]

-2.59739

-2.60885

icsd-109035-[Ca.15Sn.85]

-2.59582

-2.59607

icsd-162242-[Ca(III)]

-2.59567

-2.59652

icsd-108326-[Cr3Si]

-2.5943

-2.59232

icsd-28540-[H2]

-2.59308

-2.59815

icsd-2091-[Se3S5]

-2.59215

-2.5952

icsd-165725-[Co(tP28)]

-2.5917

-2.59109

icsd-37090-[S6]

-2.59083

-2.60351

icsd-182587-[Nickeline-NiAs]

-2.58624

-2.58712

icsd-162256-[Ga]

-2.58166

-2.57322

icsd-188336-[(Ca8)xCa2]

-2.58119

-2.58228

icsd-43251-[S8(Fddd)]

-2.5807

-2.58231

icsd-56503-[GaSb]

-2.57886

-2.58145

icsd-236662-[Sn]

-2.57877

-2.58146

icsd-181082-[C(P1)]

-2.55455

-2.55452

icsd-616526-[As]

-2.55454

-2.55377

icsd-109027-[Sr(HP)]

-2.55454

-2.55451

icsd-43211-[Po(alpha)]

-2.55453

-2.55451

icsd-88815-[Graphite(oS16)]

-2.54792

-2.56143

icsd-644520-[N2(epsilon)]

-2.53994

-2.54998

icsd-165132-[B28]

-2.5381

-2.54383

icsd-109028-[Bi(I4/mcm)]

-2.53567

-2.53809

icsd-189436-[B(tP50)]

-2.53156

-2.53872

icsd-31170-[C(P63mc)]

-2.4899

-2.48883

icsd-193439-[Graphite(2H)]

-2.48931

-2.48859

icsd-182732-[BN(P1)]

-2.47733

-2.47839

icsd-26463-[S12]

-2.45968

-2.47337

icsd-15535-[O2(hR2)]

-2.44713

-2.44891

icsd-245956-[Ge]

-2.4257

-2.42342

icsd-88820-[Si(HP)]

-2.4256

-2.42364

icsd-173517-[Ge(HP)]

-2.37792

-2.37662

icsd-41979-[Diamond-C(cF8)]

-2.3424

-2.34482

icsd-167204-[Ge(hP8)]

-2.33842

-2.34123

icsd-30101-[Wurtzite-ZnS(2H)]

-2.33607

-2.33299

icsd-181908-[Si(I4/mmm)]

-2.32176

-2.31998

icsd-245950-[Ge(cF136)]

-2.3039

-2.30421

icsd-185973-[C3N2]

-2.22399

-2.22132

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

75.6743

4.2298

4.2298

4.2298

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.3286

3.3716

3.3716

3.3716

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

75.9415

2.963

5.1321

4.994

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1826

2.7227

2.7227

2.7227

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

204.6758

5.8933

5.8933

5.8933

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.2048

3.5749

3.5749

2.9895

90.0

90.0

90.0
Lattice constants [Ga(Cmcm)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.5769

2.8031

9.1518

2.985

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

37.8431

2.9615

2.9615

4.3148

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

79.0864

5.3134

5.3134

2.8013

90.0

90.0

90.0
Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.2048

3.5748

3.5748

2.9895

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

48.9

49.0

49.0

0.0

0.0

0.0

49.0

48.9

49.0

0.0

0.0

0.0

49.0

49.0

48.9

0.0

0.0

0.0

0.0

0.0

0.0

11.1

0.0

0.0

0.0

0.0

0.0

0.0

11.1

0.0

0.0

0.0

0.0

0.0

0.0

11.1
Elastic constants [bcc]

1

2

3

4

5

6

49.0

60.7

60.7

0.0

0.0

0.0

60.7

49.0

60.7

0.0

0.0

0.0

60.7

60.7

49.0

0.0

0.0

0.0

0.0

0.0

0.0

7.6

0.0

0.0

0.0

0.0

0.0

0.0

7.6

0.0

0.0

0.0

0.0

0.0

0.0

7.6
Elastic constants [hcp]

1

2

3

4

5

6

60.1

49.9

41.7

0.0

0.0

0.0

49.9

60.1

41.7

0.0

0.0

0.0

41.7

41.7

61.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

5.5
Elastic constants [sc]

1

2

3

4

5

6

95.6

25.3

25.3

0.0

0.0

0.0

25.3

95.6

25.3

0.0

0.0

0.0

25.3

25.3

95.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [diamond]

1

2

3

4

5

6

23.5

30.4

30.4

0.0

0.0

0.0

30.4

23.5

30.4

0.0

0.0

0.0

30.4

30.4

23.5

0.0

0.0

0.0

0.0

0.0

0.0

32.7

0.0

0.0

0.0

0.0

0.0

0.0

32.7

0.0

0.0

0.0

0.0

0.0

0.0

32.7
Elastic constants [Ga]

1

2

3

4

5

6

59.7

32.9

41.3

0.0

0.0

0.0

32.9

59.7

41.3

0.0

0.0

0.0

41.3

41.3

48.9

0.0

0.0

0.0

0.0

0.0

0.0

1.4

0.0

0.0

0.0

0.0

0.0

0.0

1.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Ga(Cmcm)]

1

2

3

4

5

6

88.2

40.0

35.7

0.0

0.0

0.0

40.0

59.8

54.9

0.0

0.0

0.0

35.7

54.9

57.0

0.0

0.0

0.0

0.0

0.0

0.0

10.7

0.0

0.0

0.0

0.0

0.0

0.0

3.5

0.0

0.0

0.0

0.0

0.0

0.0

9.1
Elastic constants [In]

1

2

3

4

5

6

64.3

40.6

51.9

0.0

0.0

0.0

40.6

64.3

51.9

0.0

0.0

0.0

51.9

51.9

52.0

0.0

0.0

0.0

0.0

0.0

0.0

10.5

0.0

0.0

0.0

0.0

0.0

0.0

10.5

0.0

0.0

0.0

0.0

0.0

0.0

1.6
Elastic constants [Sn]

1

2

3

4

5

6

78.1

16.5

32.1

0.0

0.0

0.0

16.5

78.1

32.1

0.0

0.0

0.0

32.1

32.1

75.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

40.6

52.0

41.3

0.0

0.0

0.0

52.0

40.6

41.3

0.0

0.0

0.0

41.3

41.3

48.9

0.0

0.0

0.0

0.0

0.0

0.0

1.2

0.0

0.0

0.0

0.0

0.0

0.0

1.2

0.0

0.0

0.0

0.0

0.0

0.0

13.3